2-[3-acetyl-1-[2-[(2S,4R)-2-[1-[(3-chloro-2-fluorophenyl)methylamino]ethenyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-1-piperidin-1-ylethanone

C32H35ClF2N4O3 — CID 145105692

IUPAC2-[3-acetyl-1-[2-[(2S,4R)-2-[1-[(3-chloro-2-fluorophenyl)methylamino]ethenyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-1-piperidin-1-ylethanone
SMILESC=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cc(C(C)=O)c2cc(CC(=O)N3CCCCC3)ccc21
InChIInChI=1S/C32H35ClF2N4O3/c1-20(36-16-23-7-6-8-27(33)32(23)35)29-15-24(34)17-39(29)31(42)19-38-18-26(21(2)40)25-13-22(9-10-28(25)38)14-30(41)37-11-4-3-5-12-37/h6-10,13,18,24,29,36H,1,3-5,11-12,14-17,19H2,2H3/t24-,29+/m1/s1
InChIKeyULCVKXJAYXHIEV-GIGWZHCTSA-N
MW597.11 g/mol
LogP5.43
Rot. Bonds9

About 2-[3-acetyl-1-[2-[(2S,4R)-2-[1-[(3-chloro-2-fluorophenyl)methylamino]ethenyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-1-piperidin-1-ylethanone

2-[3-acetyl-1-[2-[(2S,4R)-2-[1-[(3-chloro-2-fluorophenyl)methylamino]ethenyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-1-piperidin-1-ylethanone (PubChem CID 145105692) has the molecular formula C32H35ClF2N4O3 and a molecular weight of 597.11 g/mol. Its IUPAC name is 2-[3-acetyl-1-[2-[(2S,4R)-2-[1-[(3-chloro-2-fluorophenyl)methylamino]ethenyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-acetyl-1-[2-[(2S,4R)-2-[1-[(3-chloro-2-fluorophenyl)methylamino]ethenyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-1-piperidin-1-ylethanone
PubChem CID145105692
Molecular FormulaC32H35ClF2N4O3
Molecular Weight597.11 g/mol
Exact Mass596.24
IUPAC Name2-[3-acetyl-1-[2-[(2S,4R)-2-[1-[(3-chloro-2-fluorophenyl)methylamino]ethenyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-1-piperidin-1-ylethanone
SMILESC=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cc(C(C)=O)c2cc(CC(=O)N3CCCCC3)ccc21
InChIInChI=1S/C32H35ClF2N4O3/c1-20(36-16-23-7-6-8-27(33)32(23)35)29-15-24(34)17-39(29)31(42)19-38-18-26(21(2)40)25-13-22(9-10-28(25)38)14-30(41)37-11-4-3-5-12-37/h6-10,13,18,24,29,36H,1,3-5,11-12,14-17,19H2,2H3/t24-,29+/m1/s1
InChIKeyULCVKXJAYXHIEV-GIGWZHCTSA-N
XLogP5.43
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.11
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-acetyl-1-[2-[(2S,4R)-2-[1-[(3-chloro-2-fluorophenyl)methylamino]ethenyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

Talmapimod
CID 9871074
Indibulin
CID 2929
1-(4-benzoylpiperazin-1-yl)-2-(4,6-difluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506237
(3-chloro-4-fluorophenyl)-[4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]methanone
CID 168298375
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506214
1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-1H-indol-3-yl)ethane-1,2-dione
CID 506215
1-(4-benzoylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506223
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 506200
1-(4-benzoylpiperazin-1-yl)-2-(5-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506218
1-(4-benzoylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)ethane-1,2-dione
CID 506222
1-(4-benzoylpiperazin-1-yl)-2-(6-chloro-1H-indol-3-yl)ethane-1,2-dione
CID 506224
1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-1H-indol-3-yl)ethane-1,2-dione
CID 506226

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-1-[2-[(2S,4R)-2-[1-[(3-chloro-2-fluorophenyl)methylamino]ethenyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[3-acetyl-1-[2-[(2S,4R)-2-[1-[(3-chloro-2-fluorophenyl)methylamino]ethenyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-1-piperidin-1-ylethanone (CID 145105692) is 2-[3-acetyl-1-[2-[(2S,4R)-2-[1-[(3-chloro-2-fluorophenyl)methylamino]ethenyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[3-acetyl-1-[2-[(2S,4R)-2-[1-[(3-chloro-2-fluorophenyl)methylamino]ethenyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[3-acetyl-1-[2-[(2S,4R)-2-[1-[(3-chloro-2-fluorophenyl)methylamino]ethenyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-1-piperidin-1-ylethanone is C=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cc(C(C)=O)c2cc(CC(=O)N3CCCCC3)ccc21.
What is the InChIKey of 2-[3-acetyl-1-[2-[(2S,4R)-2-[1-[(3-chloro-2-fluorophenyl)methylamino]ethenyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-1-piperidin-1-ylethanone?
The InChIKey is ULCVKXJAYXHIEV-GIGWZHCTSA-N. The full InChI is InChI=1S/C32H35ClF2N4O3/c1-20(36-16-23-7-6-8-27(33)32(23)35)29-15-24(34)17-39(29)31(42)19-38-18-26(21(2)40)25-13-22(9-10-28(25)38)14-30(41)37-11-4-3-5-12-37/h6-10,13,18,24,29,36H,1,3-5,11-12,14-17,19H2,2H3/t24-,29+/m1/s1.
What are the key properties of 2-[3-acetyl-1-[2-[(2S,4R)-2-[1-[(3-chloro-2-fluorophenyl)methylamino]ethenyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-1-piperidin-1-ylethanone?
2-[3-acetyl-1-[2-[(2S,4R)-2-[1-[(3-chloro-2-fluorophenyl)methylamino]ethenyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-1-piperidin-1-ylethanone has a molecular weight of 597.11 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-1-[2-[(2S,4R)-2-[1-[(3-chloro-2-fluorophenyl)methylamino]ethenyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 145105692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).